title: Ab initio potential energy surface and vibration-rotation energy levels of lithium monohydroxide.
abstract: The accurate ground-state potential energy surface of lithium monohydroxide (LiOH) has been determined from ab initio calculations using the coupled-cluster approach in conjunction with the correlation-consistent core-valence basis sets up to septuple-zeta quality. Results obtained with the conventional and explicitly correlated coupled-cluster methods were compared. The higher-order electron correlation, scalar relativistic, and adiabatic effects were taken into account. The vibration-rotation energy levels of the LiOH, LiOD, Li(18)OH, and (6)LiOH isotopologues were predicted to near "spectroscopic" accuracy.
authors.affiliation: Department of Chemistry, Adam Mickiewicz University, 61-614 Poznań, Poland. koput@amu.edu.pl
authors.forename: Jacek
authors.initials: J
authors.lastname: Koput